(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene

C22H32N4 — CID 143339127

IUPAC(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene
SMILESC=CCC.C=CCNC1=N/C/C(C2=CCC=CCC2)=C\C/C(C(=C)N)=N\1
InChIInChI=1S/C18H24N4.C4H8/c1-3-12-20-18-21-13-16(10-11-17(22-18)14(2)19)15-8-6-4-5-7-9-15;1-3-4-2/h3-5,8,10H,1-2,6-7,9,11-13,19H2,(H,20,21);3H,1,4H2,2H3/b16-10+,22-17+;
InChIKeyVHRQPBISPAVSJZ-RJXGQVLDSA-N
MW352.53 g/mol
LogP4.61
Rot. Bonds5

About (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene

(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene (PubChem CID 143339127) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene.

Molecular Properties

Compound Name(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene
PubChem CID143339127
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene
SMILESC=CCC.C=CCNC1=N/C/C(C2=CCC=CCC2)=C\C/C(C(=C)N)=N\1
InChIInChI=1S/C18H24N4.C4H8/c1-3-12-20-18-21-13-16(10-11-17(22-18)14(2)19)15-8-6-4-5-7-9-15;1-3-4-2/h3-5,8,10H,1-2,6-7,9,11-13,19H2,(H,20,21);3H,1,4H2,2H3/b16-10+,22-17+;
InChIKeyVHRQPBISPAVSJZ-RJXGQVLDSA-N
XLogP4.61
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-1-[5-[7-[(5Z,6Z)-5-ethylidenenona-6,8-dienyl]-2-[hexyl(methyl)amino]-4H-1,3-diazepin-4-yl]cyclohepta-1,4,6-trien-1-yl]guanidine
CID 143612992
2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine
CID 146329027
(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine
CID 143056549
(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine
CID 143339128
(3E)-1-methyl-1-(3-methylbuta-1,3-dien-2-yl)-2-propyl-3-[3-(2,3,4,7-tetrahydro-1H-benzo[7]annulen-7-ylmethylamino)but-3-en-2-ylidene]guanidine
CID 143343404

Frequently Asked Questions

What is the IUPAC name of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene?
The IUPAC name of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene (CID 143339127) is (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene.
What is the SMILES notation for (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene?
The canonical SMILES for (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene is C=CCC.C=CCNC1=N/C/C(C2=CCC=CCC2)=C\C/C(C(=C)N)=N\1.
What is the InChIKey of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene?
The InChIKey is VHRQPBISPAVSJZ-RJXGQVLDSA-N. The full InChI is InChI=1S/C18H24N4.C4H8/c1-3-12-20-18-21-13-16(10-11-17(22-18)14(2)19)15-8-6-4-5-7-9-15;1-3-4-2/h3-5,8,10H,1-2,6-7,9,11-13,19H2,(H,20,21);3H,1,4H2,2H3/b16-10+,22-17+;.
What are the key properties of (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene?
(1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene has a molecular weight of 352.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-8-(1-aminoethenyl)-5-cyclohepta-1,4-dien-1-yl-N-prop-2-enyl-4,7-dihydro-1,3-diazocin-2-amine;but-1-ene is sourced from PubChem (CID 143339127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).